Chemical Components in the PDB

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IYG : Summary

Code

IYG

One-letter code

X

Molecule name

N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-3,5-diiodo-L-tyrosylglycine
OpenEye OEToolkits 1.5.0 2-[[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]ethanoic acid

Formula

C13 H14 I2 N2 O5

Formal charge

0

Molecular weight

532.07 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1cc(cc(I)c1O)CC(C(=O)NCC(=O)O)NC(=O)C
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1cc(c(c(c1)I)O)I)C(=O)NCC(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1cc(c(c(c1)I)O)I)C(=O)NCC(=O)O

IUPAC InChI

InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1

IUPAC InChI key

SXRYVFRVDCDPKH-JTQLQIEISA-N
IYG

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned